Coupled Hartree-Fock perturbation theory, within the framework of an accurate calculation, has been employed to visualize the electronic current density vector field induced by an external uniform magnetic field in the acetylene molecule. The current regime in a plane containing the molecular axis is rather different from those usually accounted for, evidencing the presence of a toroidal vortex in the CH bond. The maps are useful in rationalizing the experimentally observed proton and carbon NMR chemical shifts.
Magnetic Properties and Induced Current Density in Acetylene / Lazzeretti, Paolo; E., Rossi; R., Zanasi. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 25:(1984), pp. 1123-1134.
Magnetic Properties and Induced Current Density in Acetylene
LAZZERETTI, Paolo;
1984
Abstract
Coupled Hartree-Fock perturbation theory, within the framework of an accurate calculation, has been employed to visualize the electronic current density vector field induced by an external uniform magnetic field in the acetylene molecule. The current regime in a plane containing the molecular axis is rather different from those usually accounted for, evidencing the presence of a toroidal vortex in the CH bond. The maps are useful in rationalizing the experimentally observed proton and carbon NMR chemical shifts.
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